[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone

C26H27N5O — CID 5126555

About [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone

[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 5126555) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
• PubChem CID: 5126555
• Molecular Formula: C26H27N5O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.22
• IUPAC Name: [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C26H27N5O/c1-18-5-11-21(12-6-18)24-28-26(27-17-20-9-15-23(16-10-20)30(3)4)31(29-24)25(32)22-13-7-19(2)8-14-22/h5-16H,17H2,1-4H3,(H,27,28,29)
• InChIKey: FBDSECYADOEQEP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?

The IUPAC name of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 5126555) is [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2nc(-c3ccc(C)cc3)nc2NCc2ccc(N(C)C)cc2)cc1.

What is the InChIKey of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?

The InChIKey is FBDSECYADOEQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-18-5-11-21(12-6-18)24-28-26(27-17-20-9-15-23(16-10-20)30(3)4)31(29-24)25(32)22-13-7-19(2)8-14-22/h5-16H,17H2,1-4H3,(H,27,28,29).

What are the key properties of [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?

[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 425.54 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 5126555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).